Responsive image

Common name

(1R,2R,3aS,6aS)-5-methylene-1-vinyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol

IUPAC name

(1R,2R,3aS,6aS)-5-methylene-1-vinyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol

SMILES

C(=C)C1C2C(CC1O)CC(=C)C2

Common name

(1R,2R,3aS,6aS)-5-methylene-1-vinyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol

IUPAC name

(1R,2R,3aS,6aS)-5-methylene-1-vinyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol

SMILES

C(=C)C1C2C(CC1O)CC(=C)C2

INCHI

InChI=1S/C11H16O/c1-3-9-10-5-7(2)4-8(10)6-11(9)12/h3,8-12H,1-2,4-6H2/t8-,9+,10-,11+/m0/s1

FORMULA

C11H16O

Responsive image

Common name

(1R,2R,3aS,6aS)-5-methylene-1-vinyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol

IUPAC name

(1R,2R,3aS,6aS)-5-methylene-1-vinyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol





Molecular weight

164.244

clogP

2.302

clogS

-1.424

Frequency

0.0003





HBond Acceptor

1

HBond Donor

1

Total Polar
Surface Area

20.23

Number of Rings

2

Rotatable Bond

1

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00938 Iloprost Responsive image Platelet Aggregation Inhibitors; Vasodilator Agents; Antithrombotic Agents; Blood and Blood Forming Organs; Platelet Aggregation Inhibitors Excl. Heparin; Used for the treatment of pulmonary arterial hypertension.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
2gj5_ligand.mol2 2gj5 0.791667 -8.78 O[C@H]1CCC(=C)[C@@H](C1)CC[C@@H]1CCC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCCC(C)C)C 29
2gj5_ligand_frag_0.mol2 2gj5 0.708333 -5.45 C1CC(CCC1=C)O 8
3ihz_ligand_1_4.mol2 3ihz 0.703704 -6.66 [C@@H]1(CC[C@@H](CC1)O)/C=C\C 10
1fkf_ligand_1_3.mol2 1fkf 0.703704 -6.43 [C@@H]1(CC[C@@H](CC1)O)/C=C\C 10
1a7x_ligand_1_5.mol2 1a7x 0.703704 -5.97 [C@@H]1(CC[C@@H](CC1)O)/C=C\C 10
4nnr_ligand_1_4.mol2 4nnr 0.703704 -5.86 [C@@H]1(CC[C@@H](CC1)O)/C=C\C 10
1qpl_ligand_2_23.mol2 1qpl 0.703704 -5.80 [C@@H]1(CC[C@@H](CC1)O)/C=C/C 10
136 , 14